Compound Detail
CHEMBL5279725
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NC(=O)[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5279725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKOYIUYWMSVYKN-SJORKVTESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
657.4
MW (Da)
0.86
ALogP
6
HBA
8
HBD
253.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 2.4 | nM | 8.62 | Inhibition of PTP1B (unknown origin) assessed as inhibition constant | 32871344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32871344 | 10.1016/j.ejmech.2020.112742 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine